CompChem-Database: compound details

CompChem-Database: details for selected entry

ChEBI180174 (96087)

Formula C₁₈H₃₀O₂

MW 278.43

InChIKey QWIGRJKFODXCPT-LILDFLRNNA-N

Entry_Date 2023-11-01

Net_Charge 0

Number_Atoms 50

Number_Heavy_Atoms 20

Number_Rings 0

Number_Bonds 49

Rotat_Bonds 14

Unbranched_Chain 17

Chiral_Centers 0

ONatoms 2

HB_Donor 1

HB_Acceptor 2

OpenEye_HB_Donors 1

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 1

Lipinski_HB_Acceptors 2

Lipinski_Violations 0

XLogP3 0

XLogP 3.98

logP 5.6605

PSA 37.3

MR 88.9898

ABS 0.55

Solubility poorly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -105.39794

PM7_Total_Energy_ev -3207.00009

PM7_Electronic_Energy_ev -22077.79602

PM7_Dipole_Debye 1.83512

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.486

PM7_LUMO_Energy_ev 0.789

PM7_COSMO_Area_square_ang 383.23

PM7_COSMO_Volue_cubic_ang 413.67

PM7_Electron_Affinity_ev -0.789

PM7_Ionization_Energy_ev 9.486

PM7_Energy_Gap_ev 10.275

PM7_Global_Hardness_ev 5.1375

PM7_Global_Softness_ev 0.19464720194647203

PM7_Chemical_Potential_ev -4.3485

PM7_Electronigativity_ev 4.3485

PM7_Back_Donation_Energy_ev -1.284375

PM7_Electrophilicity_ev 1.8403359854014598

OPENEYE_Name (6~{E},10~{E},14~{E})-octadeca-6,10,14-trienoic acid

SMILES C(=CCCC=CCCCCC(=O)O)CCC=CCCC

Canonical_SMILES CCC/C=C/CC/C=C/CC/C=C/CCCCC(=O)O

InChI 1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,8-9,12-13H,2-3,6-7,10-11,14-17H2,1H3,(H,19,20)/f/h19H

InChI_3D 1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,8-9,12-13H,2-3,6-7,10-11,14-17H2,1H3,(H,19,20)/b5-4+,9-8+,13-12+

AuxInfo 1/1/N:8,16,13,5,3,11,9,1,2,10,12,4,6,14,17,18,15,7,19,20/E:(19,20)/F:8,16,13,5,3,11,9,1,2,10,12,4,6,14,17,18,15,7,20,19/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1;s2;s3s9;s4s10;s5;s6;s7;s8s13;s14;s15s17;d7;s7;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:;-.5,-.866,0;-1.5,2.5981,0;1,-3.4641,0;-1,3.4641,0;.5,-4.3301,0;3,-8.6603,0;-2.5,6.0622,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;.5,-2.5981,0;-1.5,4.3301,0;1,-5.1962,0;2.5,-7.7942,0;-2,5.1962,0;1.5,-6.0622,0;2,-6.9282,0;2.5,-9.5263,0;4,-8.6603,0;.5,0,0;-1,-.866,0;-2,2.5981,0;1.5,-3.4641,0;-.5,3.4641,0;0,-4.3301,0;-2.933,5.8122,0;-2.067,6.3122,0;-2.75,6.4952,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-.567,1.9821,0;-1.433,1.4821,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;1.433,-4.9462,0;.567,-5.4462,0;2.067,-8.0442,0;2.933,-7.5442,0;-1.567,5.4462,0;-2.433,4.9462,0;1.933,-5.8122,0;1.067,-6.3122,0;1.567,-7.1782,0;2.433,-6.6782,0;4.25,-9.0933,0;

Duplicates ChEBI180174

mol2_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180174.mol2

pdbqt_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180174.pdbqt

sdf_Path /CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180174.sdf

Formula	C₁₈H₃₀O₂
MW	278.43
InChIKey	QWIGRJKFODXCPT-LILDFLRNNA-N
Entry_Date	2023-11-01
Net_Charge	0
Number_Atoms	50
Number_Heavy_Atoms	20
Number_Rings	0
Number_Bonds	49
Rotat_Bonds	14
Unbranched_Chain	17
Chiral_Centers	0
ONatoms	2
HB_Donor	1
HB_Acceptor	2
OpenEye_HB_Donors	1
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	1
Lipinski_HB_Acceptors	2
Lipinski_Violations	0
XLogP3	0
XLogP	3.98
logP	5.6605
PSA	37.3
MR	88.9898
ABS	0.55
Solubility	poorly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-105.39794
PM7_Total_Energy_ev	-3207.00009
PM7_Electronic_Energy_ev	-22077.79602
PM7_Dipole_Debye	1.83512
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.486
PM7_LUMO_Energy_ev	0.789
PM7_COSMO_Area_square_ang	383.23
PM7_COSMO_Volue_cubic_ang	413.67
PM7_Electron_Affinity_ev	-0.789
PM7_Ionization_Energy_ev	9.486
PM7_Energy_Gap_ev	10.275
PM7_Global_Hardness_ev	5.1375
PM7_Global_Softness_ev	0.19464720194647203
PM7_Chemical_Potential_ev	-4.3485
PM7_Electronigativity_ev	4.3485
PM7_Back_Donation_Energy_ev	-1.284375
PM7_Electrophilicity_ev	1.8403359854014598
OPENEYE_Name	(6~{E},10~{E},14~{E})-octadeca-6,10,14-trienoic acid
SMILES	C(=CCCC=CCCCCC(=O)O)CCC=CCCC
Canonical_SMILES	CCC/C=C/CC/C=C/CC/C=C/CCCCC(=O)O
InChI	1/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,8-9,12-13H,2-3,6-7,10-11,14-17H2,1H3,(H,19,20)/f/h19H
InChI_3D	1S/C18H30O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20/h4-5,8-9,12-13H,2-3,6-7,10-11,14-17H2,1H3,(H,19,20)/b5-4+,9-8+,13-12+
AuxInfo	1/1/N:8,16,13,5,3,11,9,1,2,10,12,4,6,14,17,18,15,7,19,20/E:(19,20)/F:8,16,13,5,3,11,9,1,2,10,12,4,6,14,17,18,15,7,20,19/rA:50nCCCCCCCCCCCCCCCCCCOOHHHHHHHHHHHHHHHHHHHHHHHHHHHHHH/rB:w1;;;w3;w4;;;s1;s2;s3s9;s4s10;s5;s6;s7;s8s13;s14;s15s17;d7;s7;s1;s2;s3;s4;s5;s6;s8;s8;s8;s9;s9;s10;s10;s11;s11;s12;s12;s13;s13;s14;s14;s15;s15;s16;s16;s17;s17;s18;s18;s20;/rC:;-.5,-.866,0;-1.5,2.5981,0;1,-3.4641,0;-1,3.4641,0;.5,-4.3301,0;3,-8.6603,0;-2.5,6.0622,0;-.5,.866,0;0,-1.7321,0;-1,1.7321,0;.5,-2.5981,0;-1.5,4.3301,0;1,-5.1962,0;2.5,-7.7942,0;-2,5.1962,0;1.5,-6.0622,0;2,-6.9282,0;2.5,-9.5263,0;4,-8.6603,0;.5,0,0;-1,-.866,0;-2,2.5981,0;1.5,-3.4641,0;-.5,3.4641,0;0,-4.3301,0;-2.933,5.8122,0;-2.067,6.3122,0;-2.75,6.4952,0;-.933,.616,0;-.067,1.116,0;.433,-1.4821,0;-.433,-1.9821,0;-.567,1.9821,0;-1.433,1.4821,0;.067,-2.8481,0;.933,-2.3481,0;-1.933,4.0801,0;-1.067,4.5801,0;1.433,-4.9462,0;.567,-5.4462,0;2.067,-8.0442,0;2.933,-7.5442,0;-1.567,5.4462,0;-2.433,4.9462,0;1.933,-5.8122,0;1.067,-6.3122,0;1.567,-7.1782,0;2.433,-6.6782,0;4.25,-9.0933,0;
Duplicates	ChEBI180174
mol2_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180174.mol2
pdbqt_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180174.pdbqt
sdf_Path	/CCDB/ChEBI/Database/Compound-0000150000-0000199999/Compound-0000180000-0000180249/ChEBI180174.sdf